Pentagon adjacency as a determinant of fullerene stability

Optimisation of geometries of all 40 fullerene isomers of C-40, using metho ds from molecular mechanics and tight-binding to full ab initio SCF and DFT approaches, confirms minimisation of pentagon adjacency as a major factor in relative stability. The consensus predictions of 11 out of 12 methods ar e that the isomer of lowest total energy is the D-2 cage with the smallest possible adjacency count, and that energies rise linearly with the number o f adjacencies. Quantum mechanical methods predict a slope of 80-100 kJ mol( -1) per adjacency. Molecular mechanics methods are outliers, with the Terso ff potential giving a different minimum and its Brenner modification a poor correlation and much smaller penalty.